[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 3-(4-fluorophenyl)prop-2-enoate

C16H13FN2O4S — CID 4884135

IUPAC[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 3-(4-fluorophenyl)prop-2-enoate
SMILESNC(=O)c1ccsc1NC(=O)COC(=O)C=Cc1ccc(F)cc1
InChIInChI=1S/C16H13FN2O4S/c17-11-4-1-10(2-5-11)3-6-14(21)23-9-13(20)19-16-12(15(18)22)7-8-24-16/h1-8H,9H2,(H2,18,22)(H,19,20)
InChIKeyFXBHZQGMBMMVKD-UHFFFAOYSA-N
MW348.36 g/mol
LogP2.18
Rot. Bonds6

About [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 3-(4-fluorophenyl)prop-2-enoate

[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 3-(4-fluorophenyl)prop-2-enoate (PubChem CID 4884135) has the molecular formula C16H13FN2O4S and a molecular weight of 348.36 g/mol. Its IUPAC name is [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 3-(4-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 3-(4-fluorophenyl)prop-2-enoate
PubChem CID4884135
Molecular FormulaC16H13FN2O4S
Molecular Weight348.36 g/mol
Exact Mass348.06
IUPAC Name[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 3-(4-fluorophenyl)prop-2-enoate
SMILESNC(=O)c1ccsc1NC(=O)COC(=O)C=Cc1ccc(F)cc1
InChIInChI=1S/C16H13FN2O4S/c17-11-4-1-10(2-5-11)3-6-14(21)23-9-13(20)19-16-12(15(18)22)7-8-24-16/h1-8H,9H2,(H2,18,22)(H,19,20)
InChIKeyFXBHZQGMBMMVKD-UHFFFAOYSA-N
XLogP2.18
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 2527195
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 2552471
[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 3439641
[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 4647812
[2-(4-acetamidoanilino)-2-oxoethyl] 3-(4-fluorophenyl)prop-2-enoate
CID 7042914
[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 9333956
[2-oxo-2-(pyrimidin-2-ylamino)ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 2468066
[2-(4-fluoroanilino)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 2516436
ethyl 5-ethyl-2-[[2-[(E)-3-(4-fluorophenyl)prop-2-enoyl]oxyacetyl]amino]thiophene-3-carboxylate
CID 7767187
[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate
CID 27748301
[2-(3-fluoroanilino)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 2552357
[2-(3,4-difluoroanilino)-2-oxoethyl] 3-(4-fluorophenyl)prop-2-enoate
CID 5116576

Frequently Asked Questions

What is the IUPAC name of [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 3-(4-fluorophenyl)prop-2-enoate?
The IUPAC name of [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 3-(4-fluorophenyl)prop-2-enoate (CID 4884135) is [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 3-(4-fluorophenyl)prop-2-enoate.
What is the SMILES notation for [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 3-(4-fluorophenyl)prop-2-enoate?
The canonical SMILES for [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 3-(4-fluorophenyl)prop-2-enoate is NC(=O)c1ccsc1NC(=O)COC(=O)C=Cc1ccc(F)cc1.
What is the InChIKey of [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 3-(4-fluorophenyl)prop-2-enoate?
The InChIKey is FXBHZQGMBMMVKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN2O4S/c17-11-4-1-10(2-5-11)3-6-14(21)23-9-13(20)19-16-12(15(18)22)7-8-24-16/h1-8H,9H2,(H2,18,22)(H,19,20).
What are the key properties of [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 3-(4-fluorophenyl)prop-2-enoate?
[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 3-(4-fluorophenyl)prop-2-enoate has a molecular weight of 348.36 g/mol, XLogP of 2.18, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 3-(4-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 4884135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).